MassBank Record: EA016707



 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016707
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 167

CH$NAME: 5-Methyl-1H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.0640 CH$SMILES: c12c(cc(C)cc2)nn[nH]1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: PUBCHEM CID:8705 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8381
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0712 MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0059-9700000000-feea3f1c70b1fe826d48 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.69 63.0227 C5H3+ 1 63.0229 -3.44 65.0387 C5H5+ 1 65.0386 2.67 66.0464 C5H6+ 1 66.0464 -0.02 67.0417 C4H5N+ 1 67.0417 1.33 77.0386 C6H5+ 1 77.0386 0.56 78.0338 C5H4N+ 1 78.0338 -0.71 78.0464 C6H6+ 1 78.0464 0.62 79.0542 C6H7+ 1 79.0542 0.3 80.0494 C5H6N+ 1 80.0495 -0.69 81.0331 C5H5O+ 1 81.0335 -4.7 89.0386 C7H5+ 1 89.0386 0.15 91.0417 C6H5N+ 1 91.0417 -0.01 95.0492 C6H7O+ 1 95.0491 0.2 96.0445 C5H6NO+ 1 96.0444 1.04 104.0495 C7H6N+ 1 104.0495 0.52 105.0447 C6H5N2+ 1 105.0447 0.05 106.0651 C7H8N+ 1 106.0651 0.04 134.0713 C7H8N3+ 1 134.0713 0.2 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 53.0385 132663.6 21 63.0227 22520.1 3 65.0387 41368.2 6 66.0464 66992.6 10 67.0417 123593.7 19 77.0386 4575161.9 737 78.0338 125290.5 20 78.0464 62827.1 10 79.0542 4107898.2 662 80.0494 224213.6 36 81.0331 41226.1 6 89.0386 200757.3 32 91.0417 245457.9 39 95.0492 517690.4 83 96.0445 88893.1 14 104.0495 65701.1 10 105.0447 1145575 184 106.0651 1790817.2 288 134.0713 6196661.5 999 //